| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 338.4 |
| Log P | RDKit | 4.62 |
| Topological polar surface area (Å2) | RDKit | 55.76 |
| Number of hydrogen bond acceptors | RDKit | 4 |
| Number of hydrogen bond donors | RDKit | 1 |
| Number of carbon atoms | RDKit | 21 |
| Number of heavy atoms | RDKit | 25 |
| Number of heteroatoms | RDKit | 4 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 1 |
| Stereochemical complexity | RDKit | 0.05 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 15 |
| Number of sp3 hybridized carbon atoms | RDKit | 6 |
| Shape complexity | RDKit | 0.29 |
| Number of rotatable bonds | RDKit | 4 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 1 |
| Number of aliphatic rings | RDKit | 1 |
| Number of aromatic carbocycles | RDKit | 2 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 2 |
| Total number of rings | RDKit | 3 |
| Number of saturated carbocycles | RDKit | 0 |
| Number of saturated heterocycles | RDKit | 0 |
| Number of saturated rings | RDKit | 0 |
| Number of Smallest Set of Smallest Rings (SSSR) | RDKit | 3 |
| Property name | Tool | Property value |
|---|---|---|
| Number of Lipinski’s rule of 5 violations | RDKit | 0 |
| Lipinski’s rule of 5 filter | RDKit | Passed |
| Number of Ghose filter violations | RDKit | 0 |
| Ghose filter | RDKit | Passed |
| Veber filter | RDKit | Good |
| Pfizer 3/75 filter | RDKit | Bad |
| GSK 4/400 filter | RDKit | Bad |
| Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.826834 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.55 |
| Solubility class [ESOL] | SwissADME | Moderately soluble |
| Solubility class [Silicos-IT] | SwissADME | Moderately soluble |
| Blood Brain Barrier permeation | SwissADME | Yes |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -5.20 |
| Number of PAINS structural alerts | SwissADME | 0 |
| Number of Brenk structural alerts | SwissADME | 1 |
| CYP1A2 inhibitor | SwissADME | No |
| CYP2C19 inhibitor | SwissADME | Yes |
| CYP2C9 inhibitor | SwissADME | Yes |
| CYP2D6 inhibitor | SwissADME | Yes |
| CYP3A4 inhibitor | SwissADME | Yes |
| P-glycoprotein substrate | SwissADME | No |
| IMPPAT target identifier | Gene identifier | HGNC symbol | Entrez Gene identifier | Source |
|---|---|---|---|---|
| TAR_EXP_000509 | ENSG00000097007 | ABL1 | 25 | ChEMBL |
| TAR_EXP_000491 | ENSG00000186318 | BACE1 | 23621 | ChEMBL |
| TAR_EXP_001171 | ENSG00000132170 | PPARG | 5468 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000027 | ENSG00000123374 | CDK2 | 1017 | ChEMBL |
| TAR_EXP_000065 | ENSG00000198848 | CES1 | 1066 | ChEMBL, NPASS |
| TAR_EXP_001230 | ENSG00000100030 | MAPK1 | 5594 | ChEMBL |
| TAR_EXP_001828 | ENSG00000172831 | CES2 | 8824 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000227 | ENSG00000141551 | CSNK1D | 1453 | ChEMBL |
| TAR_EXP_000439 | ENSG00000068078 | FGFR3 | 2261 | ChEMBL |
| TAR_EXP_000477 | ENSG00000141867 | BRD4 | 23476 | ChEMBL |
| TAR_EXP_001825 | ENSG00000122779 | TRIM24 | 8805 | ChEMBL |
| TAR_EXP_000715 | ENSG00000044574 | HSPA5 | 3309 | NPASS |
| TAR_EXP_001206 | ENSG00000042088 | TDP1 | 55775 | NPASS |
| TAR_EXP_000752 | ENSG00000142192 | APP | 351 | ChEMBL |
| TAR_EXP_000881 | ENSG00000087085 | ACHE | 43 | ChEMBL |
| TAR_EXP_001574 | ENSG00000087586 | AURKA | 6790 | ChEMBL |
| TAR_EXP_000880 | ENSG00000118058 | KMT2A | 4297 | NPASS |
| TAR_EXP_000660 | ENSG00000082701 | GSK3B | 2932 | ChEMBL |
| TAR_EXP_001709 | ENSG00000156983 | BRPF1 | 7862 | ChEMBL |
| TAR_EXP_001059 | ENSG00000122008 | POLK | 51426 | NPASS |
